# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 05:41:33 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: (3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 F83  F83  (3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide  ligand  40  23  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F83
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 F83  O1    O   OH1   0  -0.673   6.9114   1.6997  -0.2929
 F83  C1    C   CH2   0  -0.145   5.6607   2.1719   0.1560
 F83  C2    C   CH1   0  -0.126   4.6961   1.0069   0.2445
 F83  N1    N   NH1   0  -0.607   4.4409   0.4531  -1.0737
 F83  C3    C   CH2   0  -0.339   3.7130  -0.7946  -0.9915
 F83  C4    C   CR6   0   0.066   2.4383  -0.6263  -0.2100
 F83  C5    C   CR16  0  -0.277   1.4199  -1.5622  -0.3398
 F83  C6    C   CR6   0  -0.207   0.2665  -1.4392   0.4180
 F83  C7    C   CR16  0  -0.221   0.1011  -0.3872   1.3120
 F83  C8    C   CR16  0  -0.290   1.1169   0.5426   1.4294
 F83  C9    C   CR6   0   0.097   2.2874   0.4389   0.6792
 F83  C10   C   CH2   0  -0.481   3.3674   1.4740   0.8221
 F83  S1    S   S     0   1.352  -1.0457  -2.5946   0.1809
 F83  O2    O   OS    0  -0.639  -1.8164  -2.6699   1.4079
 F83  O3    O   OS    0  -0.648  -0.5149  -3.8008  -0.4284
 F83  N2    N   NC1   0  -0.801  -2.0444  -1.9213  -0.9775
 F83  C11   C   CR6   0   0.266  -2.6514  -0.6718  -0.6955
 F83  C12   C   CR16  0  -0.270  -2.1664   0.4952  -1.2758
 F83  C13   C   CR16  0  -0.211  -2.7724   1.7133  -1.0142
 F83  C14   C   CR6   0  -0.038  -3.8526   1.7565  -0.1471
 F83  C15   C   CR16  0  -0.216  -4.3440   0.6022   0.4435
 F83  C16   C   CR16  0  -0.250  -3.7464  -0.6150   0.1592
 F83  CL1   CL  CL    0  -0.123  -4.6079   3.2765   0.1969
 F83  HO1   H   HOH1  0   0.458   7.4614   2.4570  -0.5114
 F83  H11   H   HCH2  0   0.201   5.7378   2.6401   1.1461
 F83  H12A  H   HCH2  0   0.198   5.2437   2.9232  -0.5272
 F83  H2    H   HCH1  0   0.213   5.1288   0.2538   0.9273
 F83  HN1   H   HNH1  0   0.358   5.3187   0.2853  -1.5487
 F83  H31   H   HCH2  0   0.226   4.2986  -1.5968  -0.5132
 F83  H32   H   HCH2  0   0.255   3.4820  -1.1416  -2.0011
 F83  H5    H   HCR6  0   0.275   1.5396  -2.3843  -1.0348
 F83  H7    H   HCR6  0   0.280  -0.7936  -0.2938   1.9118
 F83  H8    H   HCR6  0   0.262   1.0029   1.3643   2.1260
 F83  H101  H   HCH2  0   0.256   3.4843   1.7441   1.8739
 F83  H102  H   HCH2  0   0.254   3.0472   2.3813   0.2991
 F83  HN2   H   HNC1  0   0.420  -1.6174  -1.9761  -1.8974
 F83  H12   H   HCR6  0   0.278  -1.3119   0.4578  -1.9395
 F83  H13   H   HCR6  0   0.286  -2.3946   2.6164  -1.4731
 F83  H15   H   HCR6  0   0.285  -5.1946   0.6454   1.1096
 F83  H16   H   HCR6  0   0.278  -4.1459  -1.5202   0.5936

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 F83  O1   C1    single    1.410  0.020  1.410
 F83  O1   HO1   single    0.850  0.020  0.980
 F83  C1   C2    single    1.515  0.020  1.515
 F83  C1   H11   single    0.970  0.020  1.090
 F83  C1   H12A  single    0.970  0.020  1.090
 F83  C2   N1    single    1.452  0.020  1.452
 F83  C2   C10   single    1.522  0.020  1.522
 F83  C2   H2    single    0.970  0.020  1.090
 F83  N1   C3    single    1.447  0.020  1.447
 F83  N1   HN1   single    0.890  0.020  1.040
 F83  C3   C4    single    1.505  0.020  1.505
 F83  C3   H31   single    0.970  0.020  1.090
 F83  C3   H32   single    0.970  0.020  1.090
 F83  C4   C5    aromatic  1.389  0.020  1.389
 F83  C4   C9    aromatic  1.396  0.020  1.396
 F83  C5   C6    aromatic  1.386  0.020  1.386
 F83  C5   H5    single    0.930  0.020  1.080
 F83  C6   C7    aromatic  1.390  0.020  1.390
 F83  C6   S1    single    1.764  0.020  1.764
 F83  C7   C8    aromatic  1.382  0.020  1.382
 F83  C7   H7    single    0.930  0.020  1.080
 F83  C8   C9    aromatic  1.394  0.020  1.394
 F83  C8   H8    single    0.930  0.020  1.080
 F83  C9   C10   single    1.503  0.020  1.503
 F83  C10  H101  single    0.970  0.020  1.090
 F83  C10  H102  single    0.970  0.020  1.090
 F83  S1   O2    double    1.451  0.020  1.451
 F83  S1   O3    double    1.452  0.020  1.452
 F83  S1   N2    single    1.671  0.020  1.671
 F83  N2   C11   single    1.417  0.020  1.417
 F83  N2   HN2   single    0.890  0.020  1.040
 F83  C11  C12   aromatic  1.391  0.020  1.391
 F83  C11  C16   aromatic  1.390  0.020  1.390
 F83  C12  C13   aromatic  1.385  0.020  1.385
 F83  C12  H12   single    0.930  0.020  1.080
 F83  C13  C14   aromatic  1.386  0.020  1.386
 F83  C13  H13   single    0.930  0.020  1.080
 F83  C14  C15   aromatic  1.387  0.020  1.387
 F83  C14  CL1   single    1.732  0.020  1.732
 F83  C15  C16   aromatic  1.385  0.020  1.385
 F83  C15  H15   single    0.930  0.020  1.080
 F83  C16  H16   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 F83  HO1   O1   C1    108.43  3.000
 F83  H12A  C1   H11   107.22  3.000
 F83  H12A  C1   C2    108.72  3.000
 F83  H11   C1   C2    108.66  3.000
 F83  H12A  C1   O1    111.58  3.000
 F83  H11   C1   O1    111.56  3.000
 F83  C2    C1   O1    109.01  3.000
 F83  H2    C2   C10   108.45  3.000
 F83  H2    C2   N1    111.71  3.000
 F83  C10   C2   N1    107.94  3.000
 F83  H2    C2   C1    108.12  3.000
 F83  C10   C2   C1    109.99  3.000
 F83  N1    C2   C1    110.61  3.000
 F83  HN1   N1   C3    108.67  3.000
 F83  HN1   N1   C2    109.67  3.000
 F83  C3    N1   C2    111.45  3.000
 F83  H32   C3   H31   106.39  3.000
 F83  H32   C3   C4    109.66  3.000
 F83  H31   C3   C4    107.82  3.000
 F83  H32   C3   N1    109.14  3.000
 F83  H31   C3   N1    112.64  3.000
 F83  C4    C3   N1    111.05  3.000
 F83  C9    C4   C5    119.63  3.000
 F83  C9    C4   C3    120.52  3.000
 F83  C5    C4   C3    119.81  3.000
 F83  H5    C5   C6    120.68  3.000
 F83  H5    C5   C4    119.36  3.000
 F83  C6    C5   C4    119.96  3.000
 F83  S1    C6   C7    119.56  3.000
 F83  S1    C6   C5    119.18  3.000
 F83  C7    C6   C5    121.19  3.000
 F83  H7    C7   C8    120.20  3.000
 F83  H7    C7   C6    121.36  3.000
 F83  C8    C7   C6    118.44  3.000
 F83  H8    C8   C9    119.39  3.000
 F83  H8    C8   C7    119.18  3.000
 F83  C9    C8   C7    121.42  3.000
 F83  C10   C9   C8    120.07  3.000
 F83  C10   C9   C4    120.57  3.000
 F83  C8    C9   C4    119.36  3.000
 F83  H102  C10  H101  106.64  3.000
 F83  H102  C10  C9    108.37  3.000
 F83  H101  C10  C9    109.80  3.000
 F83  H102  C10  C2    109.16  3.000
 F83  H101  C10  C2    110.36  3.000
 F83  C9    C10  C2    112.32  3.000
 F83  N2    S1   O3    105.21  3.000
 F83  N2    S1   O2    106.84  3.000
 F83  O3    S1   O2    120.40  3.000
 F83  N2    S1   C6    105.89  3.000
 F83  O3    S1   C6    109.18  3.000
 F83  O2    S1   C6    108.38  3.000
 F83  HN2   N2   C11   114.07  3.000
 F83  HN2   N2   S1    110.79  3.000
 F83  C11   N2   S1    118.24  3.000
 F83  C16   C11  C12   119.80  3.000
 F83  C16   C11  N2    119.71  3.000
 F83  C12   C11  N2    120.49  3.000
 F83  H12   C12  C13   119.43  3.000
 F83  H12   C12  C11   120.14  3.000
 F83  C13   C12  C11   120.43  3.000
 F83  H13   C13  C14   120.79  3.000
 F83  H13   C13  C12   120.10  3.000
 F83  C14   C13  C12   119.11  3.000
 F83  CL1   C14  C15   119.44  3.000
 F83  CL1   C14  C13   119.45  3.000
 F83  C15   C14  C13   121.11  3.000
 F83  H15   C15  C16   120.05  3.000
 F83  H15   C15  C14   120.53  3.000
 F83  C16   C15  C14   119.41  3.000
 F83  H16   C16  C15   119.60  3.000
 F83  H16   C16  C11   120.27  3.000
 F83  C15   C16  C11   120.12  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 F83  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 F83  CONST_02  C7   C8   C9   C4     0.00   0.0  0
 F83  CONST_03  C8   C9   C4   C5     0.00   0.0  0
 F83  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 F83  CONST_05  C9   C4   C5   C6     0.00   0.0  0
 F83  CONST_06  C9   C8   C7   C6     0.00   0.0  0
 F83  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 F83  CONST_08  C14  C15  C16  C11    0.00   0.0  0
 F83  CONST_09  C15  C16  C11  C12    0.00   0.0  0
 F83  CONST_10  C15  C14  C13  C12    0.00   0.0  0
 F83  CONST_11  C16  C11  C12  C13    0.00   0.0  0
 F83  CONST_12  C16  C15  C14  C13    0.00   0.0  0
 F83  CONST_13  S1   C6   C5   C4   180.00   0.0  0
 F83  CONST_14  S1   C6   C7   C8   180.00   0.0  0
 F83  CONST_15  C13  C12  C11  N2   180.00   0.0  0
 F83  CONST_16  C15  C16  C11  N2   180.00   0.0  0
 F83  CONST_17  CL1  C14  C13  C12  180.00   0.0  0
 F83  CONST_18  CL1  C14  C15  C16  180.00   0.0  0
 F83  CONST_19  H5   C5   C4   C3     0.00   0.0  0
 F83  CONST_20  H8   C8   C9   C4   180.00   0.0  0
 F83  CONST_21  H7   C7   C6   C5   180.00   0.0  0
 F83  CONST_22  H13  C13  C12  C11  180.00   0.0  0
 F83  CONST_23  H15  C15  C16  C11  180.00   0.0  0
 F83  CONST_24  H16  C16  C11  C12  180.00   0.0  0
 F83  CONST_25  H12  C12  C13  C14  180.00   0.0  0
 F83  Var_01    C4   C3   N1   C2    55.14  30.0  1
 F83  Var_02    C4   C9   C10  C2   -16.56  30.0  1
 F83  Var_03    C5   C4   C3   N1   161.05  30.0  1
 F83  Var_04    O2   S1   C6   C5   154.26  30.0  2
 F83  Var_05    C11  N2   S1   C6   -60.68  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 F83  chir_01  C2  C1  N1  C10  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 F83  plan-1  N2   0.020
 F83  plan-1  C11  0.020
 F83  plan-1  C12  0.020
 F83  plan-1  C13  0.020
 F83  plan-1  C14  0.020
 F83  plan-1  C15  0.020
 F83  plan-1  C16  0.020
 F83  plan-1  CL1  0.020
 F83  plan-1  H12  0.020
 F83  plan-1  H13  0.020
 F83  plan-1  H15  0.020
 F83  plan-1  H16  0.020
 F83  plan-2  C3   0.020
 F83  plan-2  C4   0.020
 F83  plan-2  C5   0.020
 F83  plan-2  C6   0.020
 F83  plan-2  C7   0.020
 F83  plan-2  C8   0.020
 F83  plan-2  C9   0.020
 F83  plan-2  C10  0.020
 F83  plan-2  S1   0.020
 F83  plan-2  H5   0.020
 F83  plan-2  H7   0.020
 F83  plan-2  H8   0.020
 F83  plan-3  S1   0.020
 F83  plan-3  N2   0.020
 F83  plan-3  C11  0.020
 F83  plan-3  HN2  0.020

